1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine

C13H27N — CID 90134317

IUPAC1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine
SMILES[2H]C1(C)C(C(C)(C)C)C([2H])([2H])C([2H])([2H])N1C(C)(C)C
InChIInChI=1S/C13H27N/c1-10-11(12(2,3)4)8-9-14(10)13(5,6)7/h10-11H,8-9H2,1-7H3/i8D2,9D2,10D
InChIKeyOBHQBDQHANESAJ-GFWWIRCNSA-N
MW202.40 g/mol
LogP3.54
Rot. Bonds

About 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine

1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine (PubChem CID 90134317) has the molecular formula C13H27N and a molecular weight of 202.40 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine.

Molecular Properties

Compound Name1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine
PubChem CID90134317
Molecular FormulaC13H27N
Molecular Weight202.40 g/mol
Exact Mass202.25
IUPAC Name1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine
SMILES[2H]C1(C)C(C(C)(C)C)C([2H])([2H])C([2H])([2H])N1C(C)(C)C
InChIInChI=1S/C13H27N/c1-10-11(12(2,3)4)8-9-14(10)13(5,6)7/h10-11H,8-9H2,1-7H3/i8D2,9D2,10D
InChIKeyOBHQBDQHANESAJ-GFWWIRCNSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine?
The IUPAC name of 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine (CID 90134317) is 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine.
What is the SMILES notation for 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine?
The canonical SMILES for 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine is [2H]C1(C)C(C(C)(C)C)C([2H])([2H])C([2H])([2H])N1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine?
The InChIKey is OBHQBDQHANESAJ-GFWWIRCNSA-N. The full InChI is InChI=1S/C13H27N/c1-10-11(12(2,3)4)8-9-14(10)13(5,6)7/h10-11H,8-9H2,1-7H3/i8D2,9D2,10D.
What are the key properties of 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine?
1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine has a molecular weight of 202.40 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,2,3,3,5-pentadeuterio-5-methylpyrrolidine is sourced from PubChem (CID 90134317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).